(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one

C18H14N4O4 — CID 135577356

IUPAC(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\N=C\c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H14N4O4/c1-2-9-21-14-6-4-3-5-13(14)17(18(21)24)20-19-11-12-7-8-16(23)15(10-12)22(25)26/h2-8,10-11,23H,1,9H2/b19-11+,20-17-
InChIKeyBCCLNKFLNJWPLR-QPCLUCCGSA-N
MW350.33 g/mol
LogP2.66
Rot. Bonds5

About (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one

(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one (PubChem CID 135577356) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
PubChem CID135577356
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\N=C\c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H14N4O4/c1-2-9-21-14-6-4-3-5-13(14)17(18(21)24)20-19-11-12-7-8-16(23)15(10-12)22(25)26/h2-8,10-11,23H,1,9H2/b19-11+,20-17-
InChIKeyBCCLNKFLNJWPLR-QPCLUCCGSA-N
XLogP2.66
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate
CID 9215978
4-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2-nitrophenol
CID 135846474
(3Z)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702042
(3E)-1-prop-2-enyl-3-[(Z)-pyridin-2-ylmethylidenehydrazinylidene]indol-2-one
CID 9216037
(3Z)-3-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214138
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514806
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385
(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one
CID 6904542
N-(4-methylphenyl)-2-[3-[(3-nitrophenyl)methylidenehydrazinylidene]-2-oxoindol-1-yl]acetamide
CID 4563663
(3Z)-3-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702055
1-(hydroxymethyl)-3-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]indol-2-one
CID 165340609
methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
CID 174077132

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one?
The IUPAC name of (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one (CID 135577356) is (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one?
The canonical SMILES for (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one is C=CCN1C(=O)/C(=N\N=C\c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one?
The InChIKey is BCCLNKFLNJWPLR-QPCLUCCGSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-2-9-21-14-6-4-3-5-13(14)17(18(21)24)20-19-11-12-7-8-16(23)15(10-12)22(25)26/h2-8,10-11,23H,1,9H2/b19-11+,20-17-.
What are the key properties of (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one?
(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one has a molecular weight of 350.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 135577356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).